tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

C23H27BrN6O3 — CID 118257814

IUPACtert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(N)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C23H27BrN6O3/c1-22(2,3)33-21(31)29-9-8-23(6-7-23)18(13-29)32-19-12-26-11-16(27-19)20-15-10-14(24)4-5-17(15)30(25)28-20/h4-5,10-12,18H,6-9,13,25H2,1-3H3/t18-/m0/s1
InChIKeyIOELKQVFPRQEMP-SFHVURJKSA-N
MW515.41 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 118257814) has the molecular formula C23H27BrN6O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID118257814
Molecular FormulaC23H27BrN6O3
Molecular Weight515.41 g/mol
Exact Mass514.13
IUPAC Nametert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(N)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C23H27BrN6O3/c1-22(2,3)33-21(31)29-9-8-23(6-7-23)18(13-29)32-19-12-26-11-16(27-19)20-15-10-14(24)4-5-17(15)30(25)28-20/h4-5,10-12,18H,6-9,13,25H2,1-3H3/t18-/m0/s1
InChIKeyIOELKQVFPRQEMP-SFHVURJKSA-N
XLogP4.14
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 118257814) is tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(N)c4ccc(Br)cc34)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is IOELKQVFPRQEMP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27BrN6O3/c1-22(2,3)33-21(31)29-9-8-23(6-7-23)18(13-29)32-19-12-26-11-16(27-19)20-15-10-14(24)4-5-17(15)30(25)28-20/h4-5,10-12,18H,6-9,13,25H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 515.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-[6-(1-amino-5-bromoindazol-3-yl)pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 118257814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).